2-bromo-1-methoxypropane

C4H9BrO — CID 524034

IUPAC2-bromo-1-methoxypropane
SMILESCOCC(C)Br
InChIInChI=1S/C4H9BrO/c1-4(5)3-6-2/h4H,3H2,1-2H3
InChIKeyPBHYCZIZMTYKAS-UHFFFAOYSA-N
MW153.02 g/mol
LogP1.42
Rot. Bonds2

About 2-bromo-1-methoxypropane

2-bromo-1-methoxypropane (PubChem CID 524034) has the molecular formula C4H9BrO and a molecular weight of 153.02 g/mol. Its IUPAC name is 2-bromo-1-methoxypropane.

Molecular Properties

Compound Name2-bromo-1-methoxypropane
PubChem CID524034
Molecular FormulaC4H9BrO
Molecular Weight153.02 g/mol
Exact Mass151.98
IUPAC Name2-bromo-1-methoxypropane
SMILESCOCC(C)Br
InChIInChI=1S/C4H9BrO/c1-4(5)3-6-2/h4H,3H2,1-2H3
InChIKeyPBHYCZIZMTYKAS-UHFFFAOYSA-N
XLogP1.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.02
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxypropane?
The IUPAC name of 2-bromo-1-methoxypropane (CID 524034) is 2-bromo-1-methoxypropane.
What is the SMILES notation for 2-bromo-1-methoxypropane?
The canonical SMILES for 2-bromo-1-methoxypropane is COCC(C)Br.
What is the InChIKey of 2-bromo-1-methoxypropane?
The InChIKey is PBHYCZIZMTYKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO/c1-4(5)3-6-2/h4H,3H2,1-2H3.
What are the key properties of 2-bromo-1-methoxypropane?
2-bromo-1-methoxypropane has a molecular weight of 153.02 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxypropane is sourced from PubChem (CID 524034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).